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- Double-bond stereo
N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
COc1cccc(c1)c2cc([nH]n2)C(=O)N/N=C/C(=C/c3ccccc3)/Br
InChI=1S/C20H17BrN4O2/c1-27-17-9-5-8-15(11-17)18-12-19(24-23-18)20(26)25-22-13-16(21)10-14-6-3-2-4-7-14/h2-13H,1H3,(H,23,24)(H,25,26)/b16-10-,22-13+
PIWKQXKTXVZROW-YXDJHRCBSA-N
CSID:5259608, http://www.chemspider.com/Chemical-Structure.5259608.html (accessed 02:13, May 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.94 (Adapted Stein & Brown method) Melting Pt (deg C): 272.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-014 (Modified Grain method) Subcooled liquid VP: 1.37E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.093 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.326E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -14.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7589 Biowin2 (Non-Linear Model) : 0.0315 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2522 (weeks-months) Biowin4 (Primary Survey Model) : 3.3515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2230 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3181 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.83E-009 Pa (1.37E-011 mm Hg) Log Koa (Koawin est ): 17.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+003 Octanol/air (Koa) model: 1.97E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.4155 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.331 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.911000 E-17 cm3/molecule-sec Half-Life = 0.600 Days (at 7E11 mol/cm3) Half-Life = 14.392 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.435E+004 Log Koc: 4.809 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.266 (BCF = 184.6) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 2.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.59E+012 hours (2.329E+011 days) Half-Life from Model Lake : 6.098E+013 hours (2.541E+012 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000195 2.25 1000 Water 11.1 900 1000 Soil 87 1.8e+003 1000 Sediment 1.85 8.1e+003 0 Persistence Time: 1.87e+003 hr
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